[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone

C22H27FN4O3 — CID 2964847

IUPAC[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(C)CNc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)15-24-19-14-18(8-9-20(19)27(29)30)25-10-12-26(13-11-25)21(28)16-4-6-17(23)7-5-16/h4-9,14,24H,10-13,15H2,1-3H3
InChIKeyIRGDXLJWFFEIIK-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.15
Rot. Bonds5

About [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone

[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 2964847) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID2964847
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(C)CNc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)15-24-19-14-18(8-9-20(19)27(29)30)25-10-12-26(13-11-25)21(28)16-4-6-17(23)7-5-16/h4-9,14,24H,10-13,15H2,1-3H3
InChIKeyIRGDXLJWFFEIIK-UHFFFAOYSA-N
XLogP4.15
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2901958
[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2925419
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone (CID 2964847) is [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone is CC(C)(C)CNc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is IRGDXLJWFFEIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-22(2,3)15-24-19-14-18(8-9-20(19)27(29)30)25-10-12-26(13-11-25)21(28)16-4-6-17(23)7-5-16/h4-9,14,24H,10-13,15H2,1-3H3.
What are the key properties of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 414.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 2964847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).